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Compound Detail

CHEMBL136822

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OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136822
Phase Preclinical
Structure Type MOL
InChI Key QIFYCDNAYDWBME-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

429.0
MW (Da)
4.98
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30ClFN2O
MW 428.98
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.04

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL265
 IC50 9.0 8.3367 1.0 3
D(2) dopamine receptor
CHEMBL339
 IC50 8.3 8.095 5.0 2
Rattus norvegicus
CHEMBL376
 IC50 6.92 6.3 120.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor IC50 = 1.0 nM 9.0 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
D(1A) dopamine receptor IC50 = 1.9 nM 8.72 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
D(2) dopamine receptor IC50 = 5.0 nM 8.3 Binding affinity against dopamine receptor D2 7473566
D(2) dopamine receptor IC50 = 13.0 nM 7.89 Binding affinity against dopamine receptor D2 7473566
D(1A) dopamine receptor IC50 = 51.0 nM 7.29 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
Rattus norvegicus IC50 = 120.0 nM 6.92 In vitro inhibition of [3H]dopamine uptake in rat corpus striatum homogenates. 7473566
Rattus norvegicus IC50 = 440.0 nM 6.36 In vitro inhibition of [3H]NE uptake in rat occipital lobe (plus temporal cortex... 7473566
Rattus norvegicus IC50 = 2400.0 nM 5.62 In vitro inhibition of [3H]5-HT uptake in rat brain (minus pons, medulla oblonga... 7473566

Literature References

PubMed DOI Target Context # Activities
7473566 10.1021/jm00022a004 D(1A) dopamine receptor 5
7473566 10.1021/jm00022a004 D(2) dopamine receptor 5
7473566 10.1021/jm00022a004 Rattus norvegicus 5
7473566 10.1021/jm00022a004 Dopamine receptors; D1 & D2 4
7473566 10.1021/jm00022a004 Mus musculus 2

Data from ChEMBL 36 via Core Engine